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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Apr-2020 | /H_coverage/MEMI_Znse/Added_electron Site_0 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -324.84289721; eV | |||
 | 17-Apr-2020 | /H_coverage/MEMI_Znse/Added_electron Site_9 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -324.80635811; eV | |||
 | 17-Apr-2020 | /H_coverage/Bare_ZnSe/Neutral Site_3 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -51.27166136; eV | |||
 | 17-Apr-2020 | /H_coverage/Bare_ZnSe/Neutral Site_4 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -51.37385956; eV | |||
 | 17-Apr-2020 | /H_coverage/Bare_ZnSe/Added_electron Site_6 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -52.34211099; eV | |||
 | 17-Apr-2020 | /MEMI_coverage 100pc_coverage | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -270.73161277; eV | |||
 | 17-Apr-2020 | /Molecules MEMI | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 03 2018 15:26:03) complex | Geometry optimization | DFT | - | -109.44355321; eV | |||
 | 17-Apr-2020 | /Molecules H2O | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -14.23261679; eV | |||
 | 17-Apr-2020 | /Intermediates COOH_intermediate | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -349.01070130; eV | |||
 | 17-Apr-2020 | /H_coverage/MEMI_Znse/Neutral Site_1 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -325.19826830; eV |
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